GENERAL INFO

Title: TSB2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87701
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H22AuNO2P
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1305.15466494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7946 2.3424 0.7398 7.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1985 -128.6954 -45.3264 11.8261 -12.2353 20.4567

JOB |

Energies

Energy Value Units
SCF Done: -1305.15466494 Eh
Zero-point correction 0.348272 Eh
Thermal correction to Energy 0.372850 Eh
Thermal correction to Enthalpy 0.373794 Eh
Thermal correction to Gibbs Free Energy 0.290562 Eh
Sum of electronic and zero-point Energies -1304.806393 Eh
Sum of electronic and thermal Energies -1304.781815 Eh
Sum of electronic and thermal Enthalpies -1304.780871 Eh
Sum of electronic and thermal Free Energies -1304.864103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7946 2.3423 0.7398 7.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1984 -128.6953 -45.3263 11.8261 -12.2353 20.4566

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